3-(4-formylcyclohexyl)-2-[hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde;methanol;methoxymethane

C29H39N3O5 — CID 142545695

About 3-(4-formylcyclohexyl)-2-[hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde;methanol;methoxymethane

3-(4-formylcyclohexyl)-2-[hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde;methanol;methoxymethane (PubChem CID 142545695) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is 3-(4-formylcyclohexyl)-2-[hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde;methanol;methoxymethane.

Molecular Properties

• Compound Name: 3-(4-formylcyclohexyl)-2-[hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde;methanol;methoxymethane
• PubChem CID: 142545695
• Molecular Formula: C29H39N3O5
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.29
• IUPAC Name: 3-(4-formylcyclohexyl)-2-[hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde;methanol;methoxymethane
• SMILES: CC1CCc2c(ccc3c2nc(C(O)c2ccccc2)n3C2CCC(C=O)CC2)N1C=O.CO.COC
• InChI: InChI=1S/C26H29N3O3.C2H6O.CH4O/c1-17-7-12-21-22(28(17)16-31)13-14-23-24(21)27-26(25(32)19-5-3-2-4-6-19)29(23)20-10-8-18(15-30)9-11-20;1-3-2;1-2/h2-6,13-18,20,25,32H,7-12H2,1H3;1-2H3;2H,1H3
• InChIKey: UKMALQZYODNBEV-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 104.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-formylcyclohexyl)-2-[hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde;methanol;methoxymethane?

The IUPAC name of 3-(4-formylcyclohexyl)-2-[hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde;methanol;methoxymethane (CID 142545695) is 3-(4-formylcyclohexyl)-2-[hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde;methanol;methoxymethane.

What is the SMILES notation for 3-(4-formylcyclohexyl)-2-[hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde;methanol;methoxymethane?

The canonical SMILES for 3-(4-formylcyclohexyl)-2-[hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde;methanol;methoxymethane is CC1CCc2c(ccc3c2nc(C(O)c2ccccc2)n3C2CCC(C=O)CC2)N1C=O.CO.COC.

What is the InChIKey of 3-(4-formylcyclohexyl)-2-[hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde;methanol;methoxymethane?

The InChIKey is UKMALQZYODNBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3.C2H6O.CH4O/c1-17-7-12-21-22(28(17)16-31)13-14-23-24(21)27-26(25(32)19-5-3-2-4-6-19)29(23)20-10-8-18(15-30)9-11-20;1-3-2;1-2/h2-6,13-18,20,25,32H,7-12H2,1H3;1-2H3;2H,1H3.

What are the key properties of 3-(4-formylcyclohexyl)-2-[hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde;methanol;methoxymethane?

3-(4-formylcyclohexyl)-2-[hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde;methanol;methoxymethane has a molecular weight of 509.65 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-formylcyclohexyl)-2-[hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde;methanol;methoxymethane is sourced from PubChem (CID 142545695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).